Molecular Recognition of Agonist and Antagonist for Peroxisome Proliferator-Activated Receptor-α Studied by Molecular Dynamics Simulations

International Journal of Molecular Sciences

Mengyuan Liu¹  Lushan Wang²  Xian Zhao¹ 

[1] State Key Laboratory of Crystal Materials, Shandong University, 27 Shanda Nanlu, Jinan 250100, China; E-Mail:;State Key Laboratory of Microbial Technology, Shandong University, 27 Shanda Nanlu, Jinan 250100, China; E-Mail:

关键词: PPAR-α;    molecular modeling;    diabetes;   

DOI  :  10.3390/ijms15058743

来源: mdpi

【 摘 要 】

Peroxisome proliferator activated receptor-α (PPAR-α) is a ligand-activated transcription factor which plays important roles in lipid and glucose metabolism. The aim of this work is to find residues which selectively recognize PPAR-α agonists and antagonists. To achieve this aim, PPAR-α/13M and PPAR-α/471 complexes were subjected to perform molecular dynamics simulations. This research suggests that several key residues only participate in agonist recognition, while some other key residues only contribute to antagonist recognition. It is hoped that such work is useful for medicinal chemists to design novel PPAR-α agonists and antagonists.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland